Information card for entry 2226593

Structure parameters

• Chemical name: (5<i>S</i>*,6<i>R</i>*,7<i>R</i>*)-6-Formyl-5-phenyl-7- propylperhydropyrazolo[1,2-<i>a</i>]pyrazol-1-one
• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: CCC[C@H]1N2C(=O)CCN2[C@@H]([C@@H]1C=O)c1ccccc1.CCC[C@@H]1N2C(=O)CCN2[C@H]([C@H]1C=O)c1ccccc1
• Title of publication: (5<i>S</i>*,6<i>R</i>*,7<i>R</i>*)-6-Formyl-5-phenyl-7-propylperhydropyrazolo[1,2-<i>a</i>]pyrazol-1-one
• Authors of publication: Yu, Jinlan; Zhang, Qingshan; Liu, Yanhong; Li, Yunzheng; Wu, Qinpei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1572
• a: 8.557 ± 0.002 Å
• b: 13.839 ± 0.003 Å
• c: 13.905 ± 0.003 Å
• α: 60.5 ± 0.03°
• β: 81.12 ± 0.03°
• γ: 81.22 ± 0.03°
• Cell volume: 1410.3 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes